[CPMD-list] About the periodic boundary condition

[liu liuxiandong]

Dear CPMD users,

In the ATOM section, can the input coordiantes exceed the box dimension ?
For example, in a cubic box (10*10*10), a hydroxyl (-OH ) group has the
coordinates: Oxygen (0, 0, 9.5) and Hydrogen (0, 0, 10.5). Should I input
these coordinates or, Oxygen (0, 0 , 9.5) and Hydrogen (0, 0, 0.5) ? how
CPMD treats this  ?
Thanks.

BEST

XIANDONG
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